Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

Journal of Chemical Physics

Volumn 132, Issue 18, 2010, Pages

  Goerigk, Lars ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO THEORY; BASIS SETS; CHARGE TRANSFER TRANSITIONS; CHARGED SPECIES; CONFIGURATION INTERACTION SINGLES; COUPLED-CLUSTER SINGLES AND DOUBLES; DFT METHOD; ELECTRONIC TRANSITION; HYBRID DENSITY; HYBRID FUNCTIONALS; MIXING PARAMETERS; ORGANIC DYE; PROGRAM PACKAGES; SCALED VARIANT; TEST SETS; VALENCE EXCITATIONS; VALENCE TRANSITIONS;

SOFTWARE PACKAGES; SPIN DYNAMICS; SULFUR COMPOUNDS;

CHROMOPHORES;

EID: 77952733827     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3418614     Document Type: Article

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